4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid

C12H16N2O6 — CID 91418392

IUPAC4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
SMILESCOc1cc(CN)c([N+](=O)[O-])cc1OCCCC(=O)O
InChIInChI=1S/C12H16N2O6/c1-19-10-5-8(7-13)9(14(17)18)6-11(10)20-4-2-3-12(15)16/h5-6H,2-4,7,13H2,1H3,(H,15,16)
InChIKeyRDSGHZIURUFUMR-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.31
Rot. Bonds8

About 4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid

4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid (PubChem CID 91418392) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
PubChem CID91418392
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
SMILESCOc1cc(CN)c([N+](=O)[O-])cc1OCCCC(=O)O
InChIInChI=1S/C12H16N2O6/c1-19-10-5-8(7-13)9(14(17)18)6-11(10)20-4-2-3-12(15)16/h5-6H,2-4,7,13H2,1H3,(H,15,16)
InChIKeyRDSGHZIURUFUMR-UHFFFAOYSA-N
XLogP1.31
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
CID 43311550
4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 70042245
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492
[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
CID 139644749
N-[2-(5-ethyl-2-methoxy-4-nitrophenoxy)ethyl]acetamide
CID 71835191
2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
CID 171003063
2-(5-ethoxy-4-methoxy-2-nitrophenyl)ethanamine
CID 112720413
[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43807940
[4-[2-(dimethylamino)ethoxy]-5-methoxy-2-nitrophenyl]methanol
CID 43311741
N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid?
The IUPAC name of 4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid (CID 91418392) is 4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid?
The canonical SMILES for 4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid is COc1cc(CN)c([N+](=O)[O-])cc1OCCCC(=O)O.
What is the InChIKey of 4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid?
The InChIKey is RDSGHZIURUFUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-19-10-5-8(7-13)9(14(17)18)6-11(10)20-4-2-3-12(15)16/h5-6H,2-4,7,13H2,1H3,(H,15,16).
What are the key properties of 4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid?
4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid has a molecular weight of 284.27 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid is sourced from PubChem (CID 91418392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).